(2R,3S,4R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol;4-methylbenzenesulfonic acid

C17H22N6O6S — CID 14102575

IUPAC(2R,3S,4R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H14N6O3.C7H8O3S/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14);2-5H,1H3,(H,8,9,10)/t4-,6-,7-,10-;/m1./s1
InChIKeyKEAONEXDJAQJJU-MCDZGGTQSA-N
MW438.47 g/mol
LogP-0.77
Rot. Bonds3

About (2R,3S,4R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol;4-methylbenzenesulfonic acid

(2R,3S,4R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol;4-methylbenzenesulfonic acid (PubChem CID 14102575) has the molecular formula C17H22N6O6S and a molecular weight of 438.47 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol;4-methylbenzenesulfonic acid
PubChem CID14102575
Molecular FormulaC17H22N6O6S
Molecular Weight438.47 g/mol
Exact Mass438.13
IUPAC Name(2R,3S,4R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H14N6O3.C7H8O3S/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14);2-5H,1H3,(H,8,9,10)/t4-,6-,7-,10-;/m1./s1
InChIKeyKEAONEXDJAQJJU-MCDZGGTQSA-N
XLogP-0.77
TPSA199.70 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol;4-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol;4-methylbenzenesulfonic acid?
The IUPAC name of (2R,3S,4R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol;4-methylbenzenesulfonic acid (CID 14102575) is (2R,3S,4R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol;4-methylbenzenesulfonic acid.
What is the SMILES notation for (2R,3S,4R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol;4-methylbenzenesulfonic acid?
The canonical SMILES for (2R,3S,4R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol;4-methylbenzenesulfonic acid?
The InChIKey is KEAONEXDJAQJJU-MCDZGGTQSA-N. The full InChI is InChI=1S/C10H14N6O3.C7H8O3S/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14);2-5H,1H3,(H,8,9,10)/t4-,6-,7-,10-;/m1./s1.
What are the key properties of (2R,3S,4R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol;4-methylbenzenesulfonic acid?
(2R,3S,4R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol;4-methylbenzenesulfonic acid has a molecular weight of 438.47 g/mol, XLogP of -0.77, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 14102575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).